Related papers: New generation of effective core potentials from c…
We present an efficient method of inclusion of the core-valence correlations into the configuration interaction (CI) calculations. These correlations take place in the core area where the potential of external electrons is approximately…
We investigate the possibility of using a transcorrelated Hamiltonian to describe electron correlation. Amethod to obtain transcorrelatedwavefunctionswas developed based on the mathematical framework of the bi-variational principle. This…
The accurate description of nuclear quantum effects, such as zero-point energy, is important for modeling a wide range of chemical and biological processes. Within the nuclear-electronic orbital (NEO) approach, such effects are incorporated…
We incorporate explicit, non-perturbative treatment of spin-orbit coupling into ab initio auxiliary-field quantum Monte Carlo (AFQMC) calculations. The approach allows a general computational framework for molecular and bulk systems in…
Correlations in the distribution of energy produced in collider experiments provide a snapshot of the microscopic dynamics of QCD, and its evolution from asymptotically free quarks and gluons, to confined hadrons. There has recently been…
Energy-energy correlators (EECs) provide a powerful tool to study the evolution of scattered partons into final-state hadrons. In these proceedings, a variety of energy correlator measurements performed by the ALICE collaboration are…
The equation of motion coupled cluster singles and doubles model (EOM-CCSD) is an accurate, black-box correlated electronic structure approach to investigate electronically excited states and electron attachment or detachment processes. It…
The $\Delta$-Self-Consistent-Field ($\Delta$SCF) method has been established as an accurate and computationally efficient approach for calculating absolute core electron binding energies for light elements up to chlorine, but relatively…
We derive an analytic connection between the screened self-consistent effective potential from density functional theory (DFT) and atomic effective pseudopotentials (AEPs). The motivation to derive AEPs is to address structures with…
We implement and benchmark the frozen core approximation, a technique commonly adopted in electronic structure theory to reduce the computational cost by means of mathematically fixing the chemically inactive core electron states. The…
We have conducted the first simultaneous global fit of the strong coupling constant $\alpha_s$ and the Collins-Soper (CS) kernel using the energy-energy correlators (EEC) of $e^{+} e^{-}$ collisions in the back-to-back limit. This analysis,…
We present improved nucleon-nucleon potentials derived in chiral effective field theory up to next-to-next-to-next-to-leading order. We argue that the nonlocal momentum-space regulator employed in the two-nucleon potentials of Refs. [E.…
The capability of density-functional theory to deal with the ground-state of strongly correlated low-dimensional systems, such as semiconductor quantum dots, depends on the accuracy of functionals developed for the exchange and correlation…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…
Attention-based regression models are often trained by jointly optimizing Mean Squared Error (MSE) loss and Pearson correlation coefficient (PCC) loss, emphasizing the magnitude of errors and the order or shape of targets, respectively. A…
This paper is concerned with the design of capacity approaching ensembles of Low-Densiy Parity-Check (LDPC) codes for correlated sources. We consider correlated binary sources where the data is encoded independently at each source through a…
We develop a cubic scaling approach to excited-state-specific second order perturbation theory in which the completeness of a local correlation treatment is carefully matched between the ground and excited state. With this matching, the…
We present a novel theory and implementation for computing coupled electronic and quantal nuclear subsystems on a single potential energy surface, moving beyond the standard Born-Oppenheimer (BO) separation of nuclei and electrons. We…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…
The exact exchange-correlation (xc) kernel $f_\mathrm{xc}(x,x',\omega)$ of linear response time-dependent density functional theory is computed over a wide range of frequencies, for three canonical one-dimensional finite systems. Methods…